3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide

C22H17BrN4OS — CID 91248668

IUPAC3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(Br)c2)cc1N(c1cccnc1)c1nccs1
InChIInChI=1S/C22H17BrN4OS/c1-15-7-8-18(26-21(28)16-4-2-5-17(23)12-16)13-20(15)27(22-25-10-11-29-22)19-6-3-9-24-14-19/h2-14H,1H3,(H,26,28)
InChIKeyJHAUXZWVQJEPLE-UHFFFAOYSA-N
MW465.38 g/mol
LogP6.33
Rot. Bonds5

About 3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide

3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide (PubChem CID 91248668) has the molecular formula C22H17BrN4OS and a molecular weight of 465.38 g/mol. Its IUPAC name is 3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide
PubChem CID91248668
Molecular FormulaC22H17BrN4OS
Molecular Weight465.38 g/mol
Exact Mass464.03
IUPAC Name3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2cccc(Br)c2)cc1N(c1cccnc1)c1nccs1
InChIInChI=1S/C22H17BrN4OS/c1-15-7-8-18(26-21(28)16-4-2-5-17(23)12-16)13-20(15)27(22-25-10-11-29-22)19-6-3-9-24-14-19/h2-14H,1H3,(H,26,28)
InChIKeyJHAUXZWVQJEPLE-UHFFFAOYSA-N
XLogP6.33
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromo-4-methylphenyl)-4-methyl-3-[pyridin-4-yl(1,3-thiazol-2-yl)amino]benzamide
CID 90725178
N-(3-fluoro-4-methylphenyl)-4-methyl-3-[pyridin-4-yl(1,3-thiazol-2-yl)amino]benzamide
CID 90739141
N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 91153862
[4-[[4-methyl-3-[4-pyridin-3-yl-N-(1,3-thiazol-2-yl)anilino]phenyl]carbamoyl]phenyl] thiophene-2-sulfonate
CID 87813326
3-bromo-N-[3-[ethyl(pyridin-3-yl)amino]phenyl]benzamide
CID 58337764
4-methoxy-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 91345403
4-cyano-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 90975306
4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 91073023
3-bromo-N-pyridin-4-ylbenzamide
CID 4130300
3,4-dimethyl-N-[3-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 9321514
5-[(3-bromobenzoyl)amino]-2-fluoro-N-pyridin-3-ylbenzamide
CID 68847958
3-acetamido-N-[3-[acetyl-(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-methylphenyl]benzamide
CID 44599680

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide?
The IUPAC name of 3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide (CID 91248668) is 3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(Br)c2)cc1N(c1cccnc1)c1nccs1.
What is the InChIKey of 3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide?
The InChIKey is JHAUXZWVQJEPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN4OS/c1-15-7-8-18(26-21(28)16-4-2-5-17(23)12-16)13-20(15)27(22-25-10-11-29-22)19-6-3-9-24-14-19/h2-14H,1H3,(H,26,28).
What are the key properties of 3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide?
3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide has a molecular weight of 465.38 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 91248668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).